/summarize

summarize the output of chemistry programs

Primary LanguageRust

summarize

summarize the output of chemistry programs

Installation

Installation is as simple as running the following commands in your shell (after cloning the repo and entering the directory):

make build
sudo make install

This will build a portable version of the binary and then link it to /usr/bin under the name rsummarize. If you'd rather build the version for your computer and put it somewhere else (without a symlink in this case), run something like:

cargo build -p summarize-bin --release
sudo cp target/release/summarize-bin /usr/bin/summarize

Usage

Currently, summarize only works for output files produced by the Fortran version of SPECTRO and the JSON output produced by the Rust version of spectro and pbqff, which uses that version internally.

To produce nicely-formatted text output, simply call summarize with the name of the input file or input files:

summarize testfiles/spectro.out

To list the options and available output formats, use the --help or -h flag. One of the most useful of these is the --tex or -t flag, which outputs the tables of data in a format directly usable in a paper.